Properties

Disulfide bonds

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Non-standard residues

Sequence alignments

• Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------
GICRCICGRRICRCICGR
||||||||||||||||||
GICRCICGRRICRCICGR

Chain assignments

Content subtype: combined_18757_2lzi.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

     --------10--------
     GICRCICGRRICRCICGR
     ||||||||||||||||||
     GICRCICGRRICRCICGR
     

   • Total number of assignments
     • ¹H chemical shifts: 101
     • ¹³C chemical shifts: 49
     • ¹⁵N chemical shifts: 10
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	106	100	94.3
         13C chemical shifts	73	49	67.1
         15N chemical shifts	23	10	43.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	39	38	97.4
         13C chemical shifts	36	18	50.0
         15N chemical shifts	18	10	55.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	67	62	92.5
         13C chemical shifts	37	31	83.8
         15N chemical shifts	5	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	8	8	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Redox state of CYS
     • A:3:CYS, CA: 56.013 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 68.0%, reduced 32.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:5:CYS, CA: 55.641 ppm, CB: 46.464 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:7:CYS, CA: 55.862 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 69.3%, reduced 30.7%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:12:CYS, CA: 56.013 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 68.0%, reduced 32.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 55.641 ppm, CB: 46.464 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 55.098 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 75.0%, reduced 25.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:2:ILE, CD1: 12.701 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 58.9%, gauche- 38.2%
       • Rotameric_state (coordinates): trans
     • A:6:ILE, CD1: 12.701 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 58.9%, gauche- 38.2%
       • Rotameric_state (coordinates): trans
     • A:11:ILE, CD1: 12.701 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 58.9%, gauche- 38.2%
       • Rotameric_state (coordinates): trans
     • A:15:ILE, CD1: 12.701 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 58.9%, gauche- 38.2%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

     --------10--------
     GICRCICGRRICRCICGR
     ||||||||||||||||||
     GICRCICGRRICRCICGR
     

   • Total number of restraints: 145
     • Intra-residue restraints, i = j : 58
     • Sequential restraints, | i - j | = 1 : 69
       • Backbone-backbone: 32
       • Backbone-side chain: 36
     • Medium range restraints, 1 < | i - j | < 5 : 4
       • Backbone-backbone: 1
       • Backbone-side chain: 3
     • Long range restraints, | i - j | >= 5 : 14
   • Weight of restraints: 1.0 (145)
     • Intra-residue restraints, i = j : 1.0 (58)
     • Sequential restraints, | i - j | = 1 : 1.0 (69)
       • Backbone-backbone: 1.0 (32)
       • Backbone-side chain: 1.0 (36)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (4)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (3)
     • Long range restraints, | i - j | >= 5 : 1.0 (14)
   • Potential type of restraints: square-well-parabolic (145)
     • Intra-residue restraints, i = j : square-well-parabolic (58)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (69)
       • Backbone-backbone: square-well-parabolic (32)
       • Backbone-side chain: square-well-parabolic (36)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (4)
       • Backbone-backbone: square-well-parabolic (1)
       • Backbone-side chain: square-well-parabolic (3)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (14)
   • Range of distance target values: 2.1, 4.09 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: CNS/XPLOR_distance_constraints_4
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 22.2%
     • Total number of restraints: 8
       • Long range restraints, | i - j | >= 5 : 8
     • Weight of restraints: 1.0 (8)
       • Long range restraints, | i - j | >= 5 : 1.0 (8)
     • Potential type of restraints: square-well-parabolic (8)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
     • Range of distance target values: 1.0, 1.5 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 100.0%

     --------10--------
     GICRCICGRRICRCICGR
     ||||||||||||||||||
     GICRCICGRRICRCICGR
     

   • Total number of restraints: 36
     • Undefined angle constraints: 1
     • Psi angle constraints: 14
     • Phi angle constraints: 15
     • Chi1 angle constraints: 6
   • Total number of restraints per polymer type: 36
     • Protein: 36
   • Weight of restraints: 1.0 (36)
     • Undefined angle constraints: 1.0 (1)
     • Psi angle constraints: 1.0 (14)
     • Phi angle constraints: 1.0 (15)
     • Chi1 angle constraints: 1.0 (6)
   • Potential type of restraints: square-well-parabolic (36)
     • Undefined angle constraints: square-well-parabolic (1)
     • Psi angle constraints: square-well-parabolic (14)
     • Phi angle constraints: square-well-parabolic (15)
     • Chi1 angle constraints: square-well-parabolic (6)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A